supercell¶
- supercell(configuration, cell_type=1, remove_overlaps=True)¶
Create a supercell by expressing the new cell vectors A’, B’ and C’ as a linear combination of the current cell vectors A, B, and C from the given configuration. Atoms are added as needed to reflect the new cell size.
- Parameters:
configuration (
BulkConfiguration) – The original bulk configuration which is to be transformed.cell_type (SUPERCELL_TYPE | sequence) – The type of cell to transform into, which can either be an option from SUPERCELL_TYPE or a 3x3 matrix for a custom transformation matrix.
remove_overlaps (bool) – Whether to remove overlapping atoms in the new configuration.
- Returns:
The supercell configuration.
- Return type: